MMsINC Database Search


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MMsINC code: MMs00329508

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1cc(C)c(NC(=O)Cn2cc(c3c2cccc3)C(=O)C)cc1C

InChI:

InChI=1/C21H22N2O3/c1-13-10-20(26-4)14(2)9-18(13)22-21(25)12-23-11-17(15(3)24)16-7-5-6-8-19(16)23/h5-11H,12H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8368 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.24881	SlogP: 4.37444	Reactive groups: 0

Topological Properties
Globularity: 0.127236	Sterimol/B1: 2.81259	Sterimol/B2: 2.97107	Sterimol/B3: 5.9128
Sterimol/B4: 7.30573	Sterimol/L: 16.8814

Surface and Volume Properties
Accessible surface: 638.45	Positive charged surface: 407.141	Negative charged surface: 226.019	Volume: 347.25
Hydrophobic surface: 559.692	Hydrophilic surface: 78.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.